2,5-dioctyldecanedioic acid

C26H50O4 — CID 57235020

IUPAC2,5-dioctyldecanedioic acid
SMILESCCCCCCCCC(CCCCC(=O)O)CCC(CCCCCCCC)C(=O)O
InChIInChI=1S/C26H50O4/c1-3-5-7-9-11-13-17-23(18-15-16-20-25(27)28)21-22-24(26(29)30)19-14-12-10-8-6-4-2/h23-24H,3-22H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyJAXFSYMTOVOHDF-UHFFFAOYSA-N
MW426.68 g/mol
LogP8.23
Rot. Bonds23

About 2,5-dioctyldecanedioic acid

2,5-dioctyldecanedioic acid (PubChem CID 57235020) has the molecular formula C26H50O4 and a molecular weight of 426.68 g/mol. Its IUPAC name is 2,5-dioctyldecanedioic acid.

Molecular Properties

Compound Name2,5-dioctyldecanedioic acid
PubChem CID57235020
Molecular FormulaC26H50O4
Molecular Weight426.68 g/mol
Exact Mass426.37
IUPAC Name2,5-dioctyldecanedioic acid
SMILESCCCCCCCCC(CCCCC(=O)O)CCC(CCCCCCCC)C(=O)O
InChIInChI=1S/C26H50O4/c1-3-5-7-9-11-13-17-23(18-15-16-20-25(27)28)21-22-24(26(29)30)19-14-12-10-8-6-4-2/h23-24H,3-22H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyJAXFSYMTOVOHDF-UHFFFAOYSA-N
XLogP8.23
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.68
LogP ≤ 58.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

dodecanoic acid;2-hexyldodecanoic acid
CID 161039741
2-octyltridecanedioic acid
CID 4026101
2-octylheptanedioic acid
CID 14718571
2-octyltetradecanedioic acid
CID 21327661
hexanedioic acid;2-octyldodecanoic acid
CID 175292744
hentriacontane-1,19,26-tricarboxylic acid
CID 174861570
2-decyldecanedioic acid
CID 154173290
2-tetradecyloctadecanedioic acid
CID 57131280
2-butyloctanoic acid;dodecanoic acid
CID 88793942
2-decylhexanedioic acid;2-octylhexanedioic acid
CID 87982352
23-pentylpentatetracontanedioic acid
CID 141048477
10-hexyloctadecanoic acid
CID 91174619

Frequently Asked Questions

What is the IUPAC name of 2,5-dioctyldecanedioic acid?
The IUPAC name of 2,5-dioctyldecanedioic acid (CID 57235020) is 2,5-dioctyldecanedioic acid.
What is the SMILES notation for 2,5-dioctyldecanedioic acid?
The canonical SMILES for 2,5-dioctyldecanedioic acid is CCCCCCCCC(CCCCC(=O)O)CCC(CCCCCCCC)C(=O)O.
What is the InChIKey of 2,5-dioctyldecanedioic acid?
The InChIKey is JAXFSYMTOVOHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50O4/c1-3-5-7-9-11-13-17-23(18-15-16-20-25(27)28)21-22-24(26(29)30)19-14-12-10-8-6-4-2/h23-24H,3-22H2,1-2H3,(H,27,28)(H,29,30).
What are the key properties of 2,5-dioctyldecanedioic acid?
2,5-dioctyldecanedioic acid has a molecular weight of 426.68 g/mol, XLogP of 8.23, 23 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dioctyldecanedioic acid is sourced from PubChem (CID 57235020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).